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Information card for entry 1505139
Preview
| Coordinates | 1505139.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 O6 |
|---|---|
| Calculated formula | C22 H22 O6 |
| SMILES | COc1ccc(cc1)COC(=O)/C=C/C=C/C(=O)OCc1ccc(cc1)OC |
| Title of publication | Reaction Mechanism Based on X-ray Crystal Structure Analysis during the Solid-State Polymerization of Muconic Esters |
| Authors of publication | Furukawa, Daisuke; Matsumoto, Akikazu |
| Journal of publication | Macromolecules |
| Year of publication | 2007 |
| Journal volume | 40 |
| Journal issue | 17 |
| Pages of publication | 6048 |
| a | 35.233 ± 0.012 Å |
| b | 5.694 ± 0.0019 Å |
| c | 9.603 ± 0.003 Å |
| α | 90° |
| β | 99.248 ± 0.017° |
| γ | 90° |
| Cell volume | 1901.5 ± 1.1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0971 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1604 |
| Weighted residual factors for all reflections included in the refinement | 0.1745 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1505139.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1505139.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505139.cif |
| 45378 | 2012-03-20 | ../uploads/cif-deposit/cod/cif Adding structures of 1505139, 1505140, 1505141, 1505142, 1505143, 1505144, 1505145 via cif-deposit CGI script. |
1505139.cif |
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Users of the data should acknowledge the original authors of the
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